Package name: [(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]azanium

Package ID: 2362
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:25
Modified at 2016-09-03 23:09:25

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:25 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SET-ion-1.itp b7248b3fd396e8ae9453b39f3479223e0ffc6514
Structure SET-ion-1.pdb eff4f284ed689a21d00d01e32463904ec1317d3d

Compound details
Ligand code SET
Molecule identifier 330724AB1C5CFAFC
Displayed name [(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]azanium
Canonical IUPAC name [(2S)-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]azanium
Formula C3H9N2O2
Molecular weight 105.12
Charge 1
Number of atoms 16
SMILES C(=O)(N)[C@@H]([NH3+])CO
PubChem CID 6995180
CAS RN 65414-74-6
Other names [(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]azanium • [(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]ammonium • [(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]ammonium • [(1S)-2-amino-2-keto-1-methylol-ethyl]ammonium • [(2S)-1-amino-3-hydroxy-1-oxo-propan-2-yl]azanium • ZINC01742297

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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